Compound Detail
CHEMBL11002
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Basic Information
| ChEMBL ID | CHEMBL11002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFOUTECLIYSGOW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
1.21
ALogP
8
HBA
2
HBD
122.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.3
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 0.05 | nM | 10.3 | Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... | 2991519 |
| Adenosine receptor A1 | IC50 | = | 6.5 | nM | 8.19 | Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclo... | 2991519 |
| Adenosine receptor A1 | Ki | = | 6.5 | nM | 8.19 | Binding affinity to human A1 adenosine receptor assessed as inhibition constant | 34019396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2991519 | 10.1021/jm00146a016 | No relevant target | 5 |
| 2991519 | 10.1021/jm00146a016 | Adenosine receptor A1 | 2 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | Adenosine receptor A1 | 1 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine